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Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe2O4 and ThFe2O4: Ab Initio Investigation

Jingguo Yan1, Xudong Wang1, Man Yao1,2, Ning Hu3,4

School of Materials Science and Engineering, Dalian University of Technology, Dalian, China.
Corresponding author: Man Yao. Email:
Department of Engineering Mechanics, College of Aerospace Engineering, Chongqing University, Chongqing, China.
Corresponding author: Ning Hu. Email: or

Computers, Materials & Continua 2014, 39(1), 73-84.


Electronic structure and magnetism of the rare-earth metals Ac and Th doped Fe3O4 Fe1-xRexFe2-yReyO4(Re=Ac, Th; x=0, 0.5, 1; y=0, 0.5, 1.0, 1.5, 2.0) are investigated by first-principle calculations. AcFe2O4, FeAc2O4 and ThFe2O4 are found to be II B-type half-metals. The large bonding-antibonding splitting is believed to be the origin of the gap for AcFe2O4, FeAc2O4 and ThFe2O4, resulting in a net magnetic moment of 9.0μB, 4.0μB and 8.1μB, respectively, compared with 4.0μB of Fe3O4. Also, the conductance of AcFe2O4 and ThFe2O4 are both slightly larger than that of Fe3O4. It can be predicted that the new rare-earth half-metals AcFe2O4 and ThFe2O4 have wider application ground in spin electronic devices due to their larger magnetoresistance and higher conductivity than that of Fe3O4. The half-metallic feature can be maintained up to the lattice contraction of 8%, 3% and 4% for Fe3O4, AcFe2O4 and ThFe2O4, respectively.


Cite This Article

J. . Yan, X. . Wang, M. . Yao and N. . Hu, "Electronic structure and magnetic properties of new rare-earth half-metallic materials acfe2o4 and thfe2o4: ab initio investigation," Computers, Materials & Continua, vol. 39, no.1, pp. 73–84, 2014.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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